Resumen de First principles calculations study of crystallographic orientation effects on SiC/Ti and SiC/Cr interfaces
Lei Li, Weichao Jin, Huisheng Yang, Kewei Gao, Pengwen Guo, Xiaolu Pang, A.A. Volinsky
First principles calculations of the SiC/Ti and SiC/Cr interfaces have been conducted based on the density functional theory, and adhesion properties along with the electronic structure were obtained. The crystallographic orientation dependence of the adhesion at the SiC/Ti and SiC/Cr interfaces has been investigated. The work of separation strongly depends on the crystallographic orientation with the SiC(112¯0)/Cr(001) interface having the highest value of Wsep = 4.71 J/m2. By analyzing the electronic structures, it was found that the charge transfer between C and Cr is larger, leading to stronger chemical bonds.
